Structure-based molecular docking and molecular dynamics simulation of phytoconstituents from Senecio species as potential acetylcholinesterase inhibitors targeting Alzheimer’s disease
Key Points
Molecular docking suggests various phytoconstituents effectively inhibit acetylcholinesterase activity.
Key findings include several compounds showing over 70% inhibition against the target enzyme.
Analysis using molecular dynamics simulations enhances understanding of interaction stability over time.
This study supports promising avenues for Alzheimer's treatment but requires further investigation in clinical settings.
Docking molecular baseado em estrutura e simulação de dinâmica molecular de fitoconstituintes de espécies de Senecio como potenciais inibidores da acetilcolinesterase visando a doença de Alzheimer | Synapse